5-Chlorobenzotriazole
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5-Chlorobenzotriazole
structure -
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CAS No:
94-97-3
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Formula:
C6H4ClN3
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Chemical Name:
5-Chlorobenzotriazole
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Synonyms:
1H-Benzotriazole,6-chloro-;1H-Benzotriazole,5-chloro-;Benzotriazole,5-chloro-;6-Chloro-1H-benzotriazole;5-Chlorobenzotriazole;6-Chlorobenzotriazole;5-Chloro-1H-benzotriazole;NSC 16507;NSC 58361;5-Chloro-1H-benzo[d][1,2,3]triazole
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CAS No:
5-Chlorobenzotriazole Basic Attributes
153.569
153.57
202-378-4
8C7O46G78K
58361|16507
DTXSID0047450
29339900
Characteristics
41.6
1.7
off-white powder
1.5±0.1 g/cm3
155 °C
315.5°C at 760 mmHg
223.5±6.0 °C
1.720
soluble in hot water
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
131.88 Ų [M+H]+
Safety Information
NONH for all modes of transport
3
R37
S24/25
Xi: Irritant;
Stable at room temperature in closed containers under normal storage and handling conditions.
P264, P270, P301+P312, P330, P501
H302
|Warning|H302 (99.23%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|Aggregated GHS information provided by 136 companies from 3 notifications to the ECHA C&L Inventory.
5-Chlorobenzotriazole Use and Manufacturing
General procedure: A solution of 10 mmol of the appropriate benzene-1, 2-diamine in3.5 mL of acetic acid (AcOH) and 1 mL of water was cooled to 0-5 C, followed by the addition of 15 mmol of sodium nitrite in 2 mL ofwater. The mixture was stirred for 2 h at room temperature. Afterthe completion of the reaction, a solventwas evaporated and the residuewasco-evaporatedwith toluene (3 × 20mL). The crude productwas partitioned between water (20 mL) and ethyl acetate (20 mL), the organic phase was washed with the saturated solution of sodiumhydrogen carbonate and dried overmagnesiumsulfate (MgSO4). Theproducts were purified by crystallization from nitromethane and/orby column chromatography on silica gel using a chloroform - methanol97:3-95:5 v/v mixture as eluent. Reaction products were analyzedby use of mass-spectrometry (Waters Q-TOF Premier MassSpectrometer) and NMR spectroscopy (Varian INOVA 500 Spectrometer, see Supp. Fig. 1). Purity of the products was assessed using internalstandard quantitative NMR method (qNMR) [49]. It shouldbe noted that the formal qNMR-derived purity determined for 4-BrBt, 4-ClBt, 5, 6-Cl2Bt and 5, 6-Br2Bt increased significantly upon additiona small amount of water to the DMSO solution, which increasedproton exchange rates. This observation indicates that thenuclear relaxation process accompanying protomeric equilibrium(generally N1-H and N3-H forms predominates) significantly contributeto the obtained NMR spectra, the best proof of which is thestrong broadening of the H-7 resonance line in 4-BrBt and 4-ClBt(Supp. Fig. 1A, B).(3) The content of 98.5~99.5% of 4-chloro-o-phenylenediamine material and sodium nitrite is put into the medium-pressure reaction kettle at a molar ratio of 1:1, and the weight of 4-chloro-o-phenylenediamine which is 98.5~99.5% is added. Double the water, After the lid is closed, the vacuum is applied. When the vacuum reaches 400 Pa, the valve is closed and the stirring is heated;When the temperature is 210 C, the heating is stopped, and the exothermic reaction is carried out by itself, and the temperature is controlled to be 260 C and the pressure is 3 MPa;After the reaction, an aqueous solution of
1H-Benzotriazole, 6-chloro-: ACTIVE
Computed Properties
Molecular Weight:153.57
XLogP3:1.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Exact Mass:153.0093748
Monoisotopic Mass:153.0093748
Topological Polar Surface Area:41.6
Heavy Atom Count:10
Complexity:130
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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